title: Exploitation of in silico potential in prediction, validation and elucidation of mechanism of anti-angiogenesis by novel compounds: comparative correlation between wet lab and in silico data.
abstract: This study describes in silico validation of the wet lab data from aeroplysinin-1, curcumin and halofuginone using Autodock Tools 4.0. The inhibition patterns of the vascular endothelial cell differentiation and capillary tube formation mediated by anti-angiogenic growth factors from these test compounds were found quite comparable with the in silico results using angiogenic targets (EFGR, bFGF and VEGFR-1). Successful validation of the wet lab results of the selected angiogenic targets by in silico method has led to exploit the hidden potential of in silico tools in preliminary screening of the unknown compounds for anti-angiogenic potential in a cost-effective manner.
authors.affiliation: Department of Biochemistry, College of Medicine, University of Hail, P.O. Box 2440, Hail, KSA. jmarif@gmail.com
authors.forename: Jamal M
authors.initials: JM
authors.lastname: Arif
authors.forename: M Haris
authors.initials: MH
authors.lastname: Siddiqui
authors.forename: Salman
authors.initials: S
authors.lastname: Akhtar
authors.forename: Othman A
authors.initials: OA
authors.lastname: Al-Sagair
mesh_terms: D000097:Acetonitriles / Q000378:metabolism / Q000494:pharmacology; D020533:Angiogenesis Inhibitors / Q000737:chemistry* / Q000378:metabolism* / Q000494:pharmacology; D001665:Binding Sites; D002454:Cell Differentiation; D003198:Computer Simulation; D003474:Curcumin / Q000378:metabolism / Q000494:pharmacology; D053138:Cyclohexenes / Q000378:metabolism / Q000494:pharmacology; D042783:Endothelial Cells / Q000166:cytology / Q000187:drug effects / Q000378:metabolism; D004730:Endothelium, Vascular / Q000166:cytology / Q000187:drug effects; D066246:ErbB Receptors / Q000378:metabolism; D016222:Fibroblast Growth Factor 2 / Q000378:metabolism; D018919:Neovascularization, Physiologic / Q000187:drug effects*; D010880:Piperidines / Q000378:metabolism / Q000494:pharmacology; D052999:Quinazolinones / Q000378:metabolism / Q000494:pharmacology; D040281:Vascular Endothelial Growth Factor Receptor-1 / Q000378:metabolism
chemical_list: D000097:Acetonitriles; D020533:Angiogenesis Inhibitors; D053138:Cyclohexenes; D010880:Piperidines; D052999:Quinazolinones; D016222:Fibroblast Growth Factor 2; C042151:aeroplysinin I; D066246:ErbB Receptors; D040281:Vascular Endothelial Growth Factor Receptor-1; D003474:Curcumin; C010176:halofuginone